Compound 3KD

Canonical SMILES:

O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23

IUPAC name:

(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol

InChi:

InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

SMARTS:

[#8]-[#6@H]1-[#6]=[#6]2-[#6]-[#6]-[#7]3-[#6]-[#6]4:[#6]:[#6]5-[#8]-[#6]-[#8]-[#6]:5:[#6]:[#6]:4-[#6@H](-[#6@@H]-1-[#8])-[#6@@H]-2-3

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
4u4u	July 24, 2014	Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
4u4u	July 24, 2014	Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

HARIBOSS